(2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide

C28H45N5O4 — CID 18650727

About (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide

(2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide (PubChem CID 18650727) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide
• PubChem CID: 18650727
• Molecular Formula: C28H45N5O4
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.35
• IUPAC Name: (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(NC(=O)[C@@H](N)CC(N)=O)[C@H](O)CCc1ccccc1
• InChI: InChI=1S/C28H45N5O4/c1-28(2,3)32-27(37)22-15-19-11-7-8-12-20(19)17-33(22)25(31-26(36)21(29)16-24(30)35)23(34)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-23,25,34H,7-8,11-17,29H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t19-,20+,21-,22-,23+,25?/m0/s1
• InChIKey: GDSJWONRPCFTCF-BBJCRLHCSA-N
• XLogP: 1.42
• TPSA: 150.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide?

The IUPAC name of (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide (CID 18650727) is (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide?

The canonical SMILES for (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(NC(=O)[C@@H](N)CC(N)=O)[C@H](O)CCc1ccccc1.

What is the InChIKey of (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide?

The InChIKey is GDSJWONRPCFTCF-BBJCRLHCSA-N. The full InChI is InChI=1S/C28H45N5O4/c1-28(2,3)32-27(37)22-15-19-11-7-8-12-20(19)17-33(22)25(31-26(36)21(29)16-24(30)35)23(34)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-23,25,34H,7-8,11-17,29H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t19-,20+,21-,22-,23+,25?/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide?

(2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide has a molecular weight of 515.70 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide is sourced from PubChem (CID 18650727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).